2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate

C32H30O10 — CID 130417195

IUPAC2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
SMILESC=C(C)C(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C32H30O10/c1-21(2)29(33)40-19-38-26-13-7-24(8-14-26)31(35)37-18-17-23-5-11-28(12-6-23)42-32(36)25-9-15-27(16-10-25)39-20-41-30(34)22(3)4/h5-16H,1,3,17-20H2,2,4H3
InChIKeySJTLUSCECOWROH-UHFFFAOYSA-N
MW574.58 g/mol
LogP5.22
Rot. Bonds14

About 2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate

2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate (PubChem CID 130417195) has the molecular formula C32H30O10 and a molecular weight of 574.58 g/mol. Its IUPAC name is 2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
PubChem CID130417195
Molecular FormulaC32H30O10
Molecular Weight574.58 g/mol
Exact Mass574.18
IUPAC Name2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
SMILESC=C(C)C(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C32H30O10/c1-21(2)29(33)40-19-38-26-13-7-24(8-14-26)31(35)37-18-17-23-5-11-28(12-6-23)42-32(36)25-9-15-27(16-10-25)39-20-41-30(34)22(3)4/h5-16H,1,3,17-20H2,2,4H3
InChIKeySJTLUSCECOWROH-UHFFFAOYSA-N
XLogP5.22
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 58370779
[4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
CID 160947336
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 22976565
(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 118027469
[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 155219793
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-(2-methylprop-2-enoyloxymethyl)naphthalene-2-carboxylate
CID 58471446
(3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360237
[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360251
ethane;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate;bis(2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate);[4-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]phenyl] 2-methylprop-2-enoate;2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate;(4-prop-2-enoyloxyphenyl) 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 161020570
2-(4-prop-1-en-2-ylphenyl)ethyl 4-prop-1-en-2-ylbenzoate
CID 162070646
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The IUPAC name of 2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate (CID 130417195) is 2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for 2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for 2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate is C=C(C)C(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)C(=C)C)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The InChIKey is SJTLUSCECOWROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O10/c1-21(2)29(33)40-19-38-26-13-7-24(8-14-26)31(35)37-18-17-23-5-11-28(12-6-23)42-32(36)25-9-15-27(16-10-25)39-20-41-30(34)22(3)4/h5-16H,1,3,17-20H2,2,4H3.
What are the key properties of 2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate has a molecular weight of 574.58 g/mol, XLogP of 5.22, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 130417195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).